2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole

C11H13BrClN3S — CID 55038801

IUPAC2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1nn(CCc2nc(CCl)cs2)c(C)c1Br
InChIInChI=1S/C11H13BrClN3S/c1-7-11(12)8(2)16(15-7)4-3-10-14-9(5-13)6-17-10/h6H,3-5H2,1-2H3
InChIKeyUNLXILDDEJXBJL-UHFFFAOYSA-N
MW334.67 g/mol
LogP3.70
Rot. Bonds4

About 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole

2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 55038801) has the molecular formula C11H13BrClN3S and a molecular weight of 334.67 g/mol. Its IUPAC name is 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID55038801
Molecular FormulaC11H13BrClN3S
Molecular Weight334.67 g/mol
Exact Mass332.97
IUPAC Name2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1nn(CCc2nc(CCl)cs2)c(C)c1Br
InChIInChI=1S/C11H13BrClN3S/c1-7-11(12)8(2)16(15-7)4-3-10-14-9(5-13)6-17-10/h6H,3-5H2,1-2H3
InChIKeyUNLXILDDEJXBJL-UHFFFAOYSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole (CID 55038801) is 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole is Cc1nn(CCc2nc(CCl)cs2)c(C)c1Br.
What is the InChIKey of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is UNLXILDDEJXBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3S/c1-7-11(12)8(2)16(15-7)4-3-10-14-9(5-13)6-17-10/h6H,3-5H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 334.67 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 55038801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).